MMsINC Database Search


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MMsINC code: MMs00785748

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(NC(C)c3ccccc3)cc2)c(cc1)C

InChI:

InChI=1/C22H20ClN3O3/c1-14-8-10-18(23)13-20(14)25-22(27)17-9-11-19(21(12-17)26(28)29)24-15(2)16-6-4-3-5-7-16/h3-13,15,24H,1-2H3,(H,25,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.779 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -6.93143	SlogP: 6.07752	Reactive groups: 0

Topological Properties
Globularity: 0.0317374	Sterimol/B1: 2.06752	Sterimol/B2: 2.55437	Sterimol/B3: 4.64991
Sterimol/B4: 8.38379	Sterimol/L: 20.204

Surface and Volume Properties
Accessible surface: 671.936	Positive charged surface: 307.42	Negative charged surface: 364.516	Volume: 374.5
Hydrophobic surface: 551.072	Hydrophilic surface: 120.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.